7-[[3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)phenyl]methoxy]-N-methylquinolin-2-amine

C23H20N6O — CID 166039017

IUPAC7-[[3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)phenyl]methoxy]-N-methylquinolin-2-amine
SMILESCNc1ccc2ccc(OCc3cccc(-c4c[nH]c5c(N)ncnc45)c3)cc2n1
InChIInChI=1S/C23H20N6O/c1-25-20-8-6-15-5-7-17(10-19(15)29-20)30-12-14-3-2-4-16(9-14)18-11-26-22-21(18)27-13-28-23(22)24/h2-11,13,26H,12H2,1H3,(H,25,29)(H2,24,27,28)
InChIKeyGJRTWLANOHCWDL-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.38
Rot. Bonds5

About 7-[[3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)phenyl]methoxy]-N-methylquinolin-2-amine

7-[[3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)phenyl]methoxy]-N-methylquinolin-2-amine (PubChem CID 166039017) has the molecular formula C23H20N6O and a molecular weight of 396.45 g/mol. Its IUPAC name is 7-[[3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)phenyl]methoxy]-N-methylquinolin-2-amine.

Molecular Properties

Compound Name7-[[3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)phenyl]methoxy]-N-methylquinolin-2-amine
PubChem CID166039017
Molecular FormulaC23H20N6O
Molecular Weight396.45 g/mol
Exact Mass396.17
IUPAC Name7-[[3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)phenyl]methoxy]-N-methylquinolin-2-amine
SMILESCNc1ccc2ccc(OCc3cccc(-c4c[nH]c5c(N)ncnc45)c3)cc2n1
InChIInChI=1S/C23H20N6O/c1-25-20-8-6-15-5-7-17(10-19(15)29-20)30-12-14-3-2-4-16(9-14)18-11-26-22-21(18)27-13-28-23(22)24/h2-11,13,26H,12H2,1H3,(H,25,29)(H2,24,27,28)
InChIKeyGJRTWLANOHCWDL-UHFFFAOYSA-N
XLogP4.38
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)phenyl]methoxy]-N-methylquinolin-2-amine?
The IUPAC name of 7-[[3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)phenyl]methoxy]-N-methylquinolin-2-amine (CID 166039017) is 7-[[3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)phenyl]methoxy]-N-methylquinolin-2-amine.
What is the SMILES notation for 7-[[3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)phenyl]methoxy]-N-methylquinolin-2-amine?
The canonical SMILES for 7-[[3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)phenyl]methoxy]-N-methylquinolin-2-amine is CNc1ccc2ccc(OCc3cccc(-c4c[nH]c5c(N)ncnc45)c3)cc2n1.
What is the InChIKey of 7-[[3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)phenyl]methoxy]-N-methylquinolin-2-amine?
The InChIKey is GJRTWLANOHCWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O/c1-25-20-8-6-15-5-7-17(10-19(15)29-20)30-12-14-3-2-4-16(9-14)18-11-26-22-21(18)27-13-28-23(22)24/h2-11,13,26H,12H2,1H3,(H,25,29)(H2,24,27,28).
What are the key properties of 7-[[3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)phenyl]methoxy]-N-methylquinolin-2-amine?
7-[[3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)phenyl]methoxy]-N-methylquinolin-2-amine has a molecular weight of 396.45 g/mol, XLogP of 4.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)phenyl]methoxy]-N-methylquinolin-2-amine is sourced from PubChem (CID 166039017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).